Hammett constants from density functional calculations: charge transfer and perturbations

2022 ◽  
Vol 141 (1) ◽  
Author(s):  
Ramón Alain Miranda-Quintana ◽  
Nidhi Deswal ◽  
Ram Kinkar Roy
Keyword(s):  
Charge Transfer ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Hammett Constants

Theoretical studies of heteroatom-doping in TiO2 to enhance the electron injection in dye-sensitized solar cells

RSC Advances ◽  
2015 ◽  
Vol 5 (97) ◽  
pp. 79868-79873 ◽  
Author(s):  
Li Hao ◽  
Fu-Quan Bai ◽  
Chui-Peng Kong ◽  
Shamsa Bibi ◽  
Hong-Xing Zhang
Keyword(s):  
Solar Cells ◽  
Charge Transfer ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Dye Sensitized Solar Cells ◽  
Theoretical Studies ◽  
Heteroatom Doping ◽  
Dye Sensitized ◽  
Sensitized Solar Cells ◽  
Transfer Properties

Density functional calculations have been explored to analyze the structural, electronic and charge transfer properties of a doped TiO2 substrate and catechol–TiO2 interfaces for dye-sensitized solar cells.

Connection between charge transfer and alloying core-level shifts based on density-functional calculations

2000 ◽  
Vol 61 (8) ◽  
pp. 5229-5236 ◽  
Author(s):  
M. Methfessel ◽  
Vincenzo Fiorentini ◽  
Sabrina Oppo
Keyword(s):  
Charge Transfer ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Core Level ◽  
Level Shifts

Density Functional Calculations of EPR Parameter g Tensors of Some Transition Metal Complexes

2011 ◽  
Vol 2 (2) ◽  
pp. 139-141
Author(s):  
Vinita Prajapati ◽  
◽  
P.L.Verma P.L.Verma ◽  
Dhirendra Prajapati ◽  
B.K.Gupta B.K.Gupta
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Density Functional Calculations ◽  
Density Functional

On the Nature of Halide-Water Interactions: Insights from Many-Body Representations and Density Functional Theory

2019 ◽  
Author(s):  
Brandon B. Bizzarro ◽  
Colin K. Egan ◽  
Francesco Paesani
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Molecular Orbital ◽  
Density Functional ◽  
Decomposition Analysis ◽  
Orbital Energy ◽  
Energy Decomposition Analysis ◽  
Interaction Energies ◽  
Many Body ◽  
Functional Theory

<div> <div> <div> <p>Interaction energies of halide-water dimers, X<sup>-</sup>(H<sub>2</sub>O), and trimers, X<sup>-</sup>(H<sub>2</sub>O)<sub>2</sub>, with X = F, Cl, Br, and I, are investigated using various many-body models and exchange-correlation functionals selected across the hierarchy of density functional theory (DFT) approximations. Analysis of the results obtained with the many-body models demonstrates the need to capture important short-range interactions in the regime of large inter-molecular orbital overlap, such as charge transfer and charge penetration. Failure to reproduce these effects can lead to large deviations relative to reference data calculated at the coupled cluster level of theory. Decompositions of interaction energies carried out with the absolutely localized molecular orbital energy decomposition analysis (ALMO-EDA) method demonstrate that permanent and inductive electrostatic energies are accurately reproduced by all classes of XC functionals (from generalized gradient corrected (GGA) to hybrid and range-separated functionals), while significant variance is found for charge transfer energies predicted by different XC functionals. Since GGA and hybrid XC functionals predict the most and least attractive charge transfer energies, respectively, the large variance is likely due to the delocalization error. In this scenario, the hybrid XC functionals are then expected to provide the most accurate charge transfer energies. The sum of Pauli repulsion and dispersion energies are the most varied among the XC functionals, but it is found that a correspondence between the interaction energy and the ALMO EDA total frozen energy may be used to determine accurate estimates for these contributions. </p> </div> </div> </div>

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